CID 173226866

C58H68Cl2Hf2N2Si2-6 — CID 173226866

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.Cc1cc(C)cc([NH-])c1.Cc1cc(C)cc([NH-])c1.[Cl-].[Cl-].[Hf].[Hf].c1ccc([SiH]c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/2C12H11Si.2C9H13.2C8H10N.2ClH.2Hf/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-6-5-7(2)9(4)8(6)3;2*1-6-3-7(2)5-8(9)4-6;;;;/h2*1-10,13H;2*6H,1-4H3;2*3-5,9H,1-2H3;2*1H;;/q;;4*-1;;;;/p-2
InChIKeyMYVPVFBVBBULMK-UHFFFAOYSA-L
MW1277.25 g/mol
LogP7.57
Rot. Bonds4

About CID 173226866

CID 173226866 (PubChem CID 173226866) has the molecular formula C58H68Cl2Hf2N2Si2-6 and a molecular weight of 1277.25 g/mol.

Molecular Properties

Compound NameCID 173226866
PubChem CID173226866
Molecular FormulaC58H68Cl2Hf2N2Si2-6
Molecular Weight1277.25 g/mol
Exact Mass1278.33
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.Cc1cc(C)cc([NH-])c1.Cc1cc(C)cc([NH-])c1.[Cl-].[Cl-].[Hf].[Hf].c1ccc([SiH]c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1
InChIInChI=1S/2C12H11Si.2C9H13.2C8H10N.2ClH.2Hf/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-6-5-7(2)9(4)8(6)3;2*1-6-3-7(2)5-8(9)4-6;;;;/h2*1-10,13H;2*6H,1-4H3;2*3-5,9H,1-2H3;2*1H;;/q;;4*-1;;;;/p-2
InChIKeyMYVPVFBVBBULMK-UHFFFAOYSA-L
XLogP7.57
TPSA47.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001277.25
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173226866?
The IUPAC name of CID 173226866 (CID 173226866) is not available.
What is the SMILES notation for CID 173226866?
The canonical SMILES for CID 173226866 is CC1=[C-]C(C)C(C)=C1C.CC1=[C-]C(C)C(C)=C1C.Cc1cc(C)cc([NH-])c1.Cc1cc(C)cc([NH-])c1.[Cl-].[Cl-].[Hf].[Hf].c1ccc([SiH]c2ccccc2)cc1.c1ccc([SiH]c2ccccc2)cc1.
What is the InChIKey of CID 173226866?
The InChIKey is MYVPVFBVBBULMK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H11Si.2C9H13.2C8H10N.2ClH.2Hf/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-6-5-7(2)9(4)8(6)3;2*1-6-3-7(2)5-8(9)4-6;;;;/h2*1-10,13H;2*6H,1-4H3;2*3-5,9H,1-2H3;2*1H;;/q;;4*-1;;;;/p-2.
What are the key properties of CID 173226866?
CID 173226866 has a molecular weight of 1277.25 g/mol, XLogP of 7.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173226866 is sourced from PubChem (CID 173226866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).